General Information of the Compound
| Compound ID |
CP0952951
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| Compound Name |
(S)-2-((2S,5S,8S,11R)-2-((1H-indol-3-yl)methyl)-8-(3-amino-3-oxopropyl)-5-((R)-1-hydroxyethyl)-11-(2-mercaptopropan-2-yl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)-N1-((3S,6S,9S,12S,15S,18S,21R)-9-(4-acetamidobutyl)-1-amino-6-(2-amino-2-oxoethyl)-3-carbamoyl-18-(4-carbamoylbenzyl)-12-isopropyl-22-mercapto-12,22-dimethyl-15-(naphthalen-2-ylmethyl)-1,5,8,11,14,17,20-heptaoxo-4,7,10,13,16,19-hexaazatricosan-21-yl)pentanediamide
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| Structure |
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| Formula |
C82H114N20O20S2
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| Molecular Weight |
1764.068
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@@](C)(NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(C(N)=O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
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| InChI |
InChI=1S/C82H114N20O20S2/c1-40(2)82(10,79(122)99-52(21-15-16-32-89-42(4)104)69(112)96-59(38-63(86)109)74(117)94-55(68(88)111)37-62(85)108)102-75(118)57(35-45-24-25-46-17-11-12-18-48(46)33-45)95-72(115)56(34-44-22-26-47(27-23-44)67(87)110)98-78(121)66(81(8,9)124)101-71(114)54(29-31-61(84)107)92-73(116)58(36-49-39-90-51-20-14-13-19-50(49)51)97-76(119)64(41(3)103)100-70(113)53(28-30-60(83)106)93-77(120)65(80(6,7)123)91-43(5)105/h11-14,17-20,22-27,33,39-41,52-59,64-66,90,103,123-124H,15-16,21,28-32,34-38H2,1-10H3,(H2,83,106)(H2,84,107)(H2,85,108)(H2,86,109)(H2,87,110)(H2,88,111)(H,89,104)(H,91,105)(H,92,116)(H,93,120)(H,94,117)(H,95,115)(H,96,112)(H,97,119)(H,98,121)(H,99,122)(H,100,113)(H,101,114)(H,102,118)/t41-,52+,53+,54+,55+,56+,57+,58+,59+,64+,65-,66-,82+/m1/s1
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| InChIKey |
BSWOSCVIIBQRSU-ONQAJTMQSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound